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Merck

175870

Benzene-D6

"100%", 99.96 atom % D

Synonym(s):

Hexadeuterobenzene

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About This Item

Empirical Formula (Hill Notation):
C6D6
CAS Number:
1076-43-3
Molecular Weight:
84.15
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
24850534
EC Number:
214-061-8
Beilstein/REAXYS Number:
1905426
MDL number:
MFCD00003010
Isotopic purity:
99.96 atom % D
Assay:
≥99% (CP)
Mass shift:
M+6
Form:
liquid

Key Documents

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InChI key

UHOVQNZJYSORNB-MZWXYZOWSA-N

InChI

1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D

SMILES string

[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]

isotopic purity

99.96 atom % D

assay

≥99% (CP)

form

liquid

expl. lim.

0.34-6.3 % (lit.)

Quality Level

100

impurities

≤0.0100% water
water

refractive index

n20/D 1.497 (lit.)

bp

79.1 °C/760 mmHg (lit.)

mp

6.8 °C (lit.)

density

0.950 g/mL at 25 °C (lit.)

mass shift

M+6

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General description

Benzene-d6 (C6D6) is a deuterated derivative of benzene. It is 100% isotopically enriched NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Its Soret coefficient S(T) has been measured by the transient holographic grating technique. Its first resonance Raman spectrum and infrared absorption intensities (in the range of 5000-450cm-1) have been reported. It participates in the synthesis of isotopically labeled samples.

Application

Benzene-d6 may be used as a 1H and 13C-NMR solvent. It may also be used for the synthesis of isotopically labeled samples and for the internal calibration of benzene stock solution during headspace-solid-phase microextraction.

Other Notes

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Danger

Hazard Classifications

Aquatic Chronic 3 - Asp. Tox. 1 - Carc. 1A - Eye Irrit. 2 - Flam. Liq. 2 - Muta. 1B - Skin Irrit. 2 - STOT RE 1

target_organs

Blood

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

12.2 °F - closed cup

flash_point_c

-11 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

1076-43-3

CAS No.

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Certificates of Analysis (COA)

Lot/Batch Number
MKCL7789
MKCJ6828
MKCD7676
MKBX4437V
MKBT8000V

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Biomonitoring of benzene and toluene in human blood by headspace-solid-phase microextraction.
Schimming E, et al.
Fresenius Journal of Analytical Chemistry, 363(1), 88-91 (1999)
Surprising Titanium complexes bearing η2-pyrazolato ligands: synthesis, structure, and molecular orbital studies.
Guzei IA, et al.
Journal of the American Chemical Society, 119(14), 3387-3388 (1997)
Structure-property relationships in nematic gold nanoparticles.
Cseh L and Mehl GH.
Journal of Materials Chemistry, 17(4), 311-315 (2007)
Resonance Raman scattering of benzene and benzene-d6 with 212.8 nm excitation.
Ziegler LD and Hudson B.
J. Chem. Phys. , 74(2), 982-992 (1981)
Infrared intensities of liquids XXII: Optical and dielectric constants, molar polarizabilities, and integrated intensities of liquid benzene-d6 at 25?C between 5000 and 450 cm-1.
Bertie JE and Keefe CD.
Fresenius Journal of Analytical Chemistry, 362(1), 91-108 (1998)
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